1-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]ethan-1-one

• ChemBase ID: 306935
• Molecular Formular: C11H15NOS
• Molecular Mass: 209.3079
• Monoisotopic Mass: 209.08743511
• SMILES: c1(scc(c1)CN1CCCC1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCCC1
• InChI: InChI=1S/C11H15NOS/c1-9(13)11-6-10(8-14-11)7-12-4-2-3-5-12/h6,8H,2-5,7H2,1H3
• InChIKey: GVRGMBBQSPKGIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]ethanone
• Synonyms: 1-[4-(pyrrolidin-1-ylmethyl)-2-thienyl]ethanone

Database IDs

• CAS Number: 938458-96-9
• MDL Number: MFCD09055266

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.24428312
• LogD (pH = 7.4): 1.4108281
• Log P: 1.7909689
• Molar Refractivity: 59.4344 cm^3
• Polarizability: 22.731388 Å^3
• Polar Surface Area: 20.31 Å^2